2-methyl-3-methylsulfonyl-5-phenylbenzoic acid

C15H14O4S — CID 174609936

IUPAC2-methyl-3-methylsulfonyl-5-phenylbenzoic acid
SMILESCc1c(C(=O)O)cc(-c2ccccc2)cc1S(C)(=O)=O
InChIInChI=1S/C15H14O4S/c1-10-13(15(16)17)8-12(9-14(10)20(2,18)19)11-6-4-3-5-7-11/h3-9H,1-2H3,(H,16,17)
InChIKeyDUHUQEQJVFBBPH-UHFFFAOYSA-N
MW290.34 g/mol
LogP2.76
Rot. Bonds3

About 2-methyl-3-methylsulfonyl-5-phenylbenzoic acid

2-methyl-3-methylsulfonyl-5-phenylbenzoic acid (PubChem CID 174609936) has the molecular formula C15H14O4S and a molecular weight of 290.34 g/mol. Its IUPAC name is 2-methyl-3-methylsulfonyl-5-phenylbenzoic acid.

Molecular Properties

Compound Name2-methyl-3-methylsulfonyl-5-phenylbenzoic acid
PubChem CID174609936
Molecular FormulaC15H14O4S
Molecular Weight290.34 g/mol
Exact Mass290.06
IUPAC Name2-methyl-3-methylsulfonyl-5-phenylbenzoic acid
SMILESCc1c(C(=O)O)cc(-c2ccccc2)cc1S(C)(=O)=O
InChIInChI=1S/C15H14O4S/c1-10-13(15(16)17)8-12(9-14(10)20(2,18)19)11-6-4-3-5-7-11/h3-9H,1-2H3,(H,16,17)
InChIKeyDUHUQEQJVFBBPH-UHFFFAOYSA-N
XLogP2.76
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethenyl-5-phenylbenzene-1,3-dicarboxylic acid
CID 175572544
2-methoxy-5-phenylbenzene-1,3-dicarboxylic acid
CID 117100492
3-[3-(dimethylamino)prop-2-enoyl]-2-methyl-5-phenylbenzoic acid
CID 174577075
(3-carboxy-2-methyl-5-phenylphenyl)methanesulfinate
CID 174624461
2-methylsulfonyl-3-phenylbenzoic acid
CID 70699499
2-methyl-5-methylsulfonyl-4-phenylbenzoyl chloride
CID 10542873
3-(1H-indol-2-yl)-2-methyl-5-phenylbenzoic acid
CID 174627540
2-ethynyl-5-phenylbenzene-1,3-dicarboxylic acid
CID 150211011
5-methyl-2-(2-methylsulfonylphenoxy)benzoic acid
CID 61396262
azulene;sulfuric acid
CID 172847947
4,6-dimethyl-5-sulfobenzene-1,3-dicarboxylic acid;phosphane
CID 172801649
2-methylbenzene-1,3-dicarboxylic acid;2-methylbenzenesulfonic acid
CID 174517253

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-methylsulfonyl-5-phenylbenzoic acid?
The IUPAC name of 2-methyl-3-methylsulfonyl-5-phenylbenzoic acid (CID 174609936) is 2-methyl-3-methylsulfonyl-5-phenylbenzoic acid.
What is the SMILES notation for 2-methyl-3-methylsulfonyl-5-phenylbenzoic acid?
The canonical SMILES for 2-methyl-3-methylsulfonyl-5-phenylbenzoic acid is Cc1c(C(=O)O)cc(-c2ccccc2)cc1S(C)(=O)=O.
What is the InChIKey of 2-methyl-3-methylsulfonyl-5-phenylbenzoic acid?
The InChIKey is DUHUQEQJVFBBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O4S/c1-10-13(15(16)17)8-12(9-14(10)20(2,18)19)11-6-4-3-5-7-11/h3-9H,1-2H3,(H,16,17).
What are the key properties of 2-methyl-3-methylsulfonyl-5-phenylbenzoic acid?
2-methyl-3-methylsulfonyl-5-phenylbenzoic acid has a molecular weight of 290.34 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-methylsulfonyl-5-phenylbenzoic acid is sourced from PubChem (CID 174609936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).